3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine

C22H29ClN6O2 — CID 135335287

IUPAC3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCNCC4)nc3n2)cc1Cl
InChIInChI=1S/C22H29ClN6O2/c1-27(2)8-4-12-31-19-14-20(30-3)17(23)13-16(19)18-15-29-9-5-21(26-22(29)25-18)28-10-6-24-7-11-28/h5,9,13-15,24H,4,6-8,10-12H2,1-3H3
InChIKeyGNJSNHFMGZYALH-UHFFFAOYSA-N
MW444.97 g/mol
LogP2.80
Rot. Bonds8

About 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine

3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 135335287) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID135335287
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCNCC4)nc3n2)cc1Cl
InChIInChI=1S/C22H29ClN6O2/c1-27(2)8-4-12-31-19-14-20(30-3)17(23)13-16(19)18-15-29-9-5-21(26-22(29)25-18)28-10-6-24-7-11-28/h5,9,13-15,24H,4,6-8,10-12H2,1-3H3
InChIKeyGNJSNHFMGZYALH-UHFFFAOYSA-N
XLogP2.80
TPSA67.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine (CID 135335287) is 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine is COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCNCC4)nc3n2)cc1Cl.
What is the InChIKey of 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is GNJSNHFMGZYALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-27(2)8-4-12-31-19-14-20(30-3)17(23)13-16(19)18-15-29-9-5-21(26-22(29)25-18)28-10-6-24-7-11-28/h5,9,13-15,24H,4,6-8,10-12H2,1-3H3.
What are the key properties of 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 444.97 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyrimidin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 135335287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).